ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H33ClN4O5S — CID 126035979

IUPACethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cn(CC(=O)Nc4ccccc4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C36H33ClN4O5S/c1-4-11-27-32(35(44)46-5-2)33(26-19-23(37)16-17-29(26)45-3)41-34(43)30(47-36(41)39-27)18-22-20-40(28-15-10-9-14-25(22)28)21-31(42)38-24-12-7-6-8-13-24/h6-10,12-20,33H,4-5,11,21H2,1-3H3,(H,38,42)/b30-18+/t33-/m1/s1
InChIKeyBLEGDTAQEVWQPC-FSPONLMBSA-N
MW669.20 g/mol
LogP5.83
Rot. Bonds10

About ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126035979) has the molecular formula C36H33ClN4O5S and a molecular weight of 669.20 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126035979
Molecular FormulaC36H33ClN4O5S
Molecular Weight669.20 g/mol
Exact Mass668.19
IUPAC Nameethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cn(CC(=O)Nc4ccccc4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C36H33ClN4O5S/c1-4-11-27-32(35(44)46-5-2)33(26-19-23(37)16-17-29(26)45-3)41-34(43)30(47-36(41)39-27)18-22-20-40(28-15-10-9-14-25(22)28)21-31(42)38-24-12-7-6-8-13-24/h6-10,12-20,33H,4-5,11,21H2,1-3H3,(H,38,42)/b30-18+/t33-/m1/s1
InChIKeyBLEGDTAQEVWQPC-FSPONLMBSA-N
XLogP5.83
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.20
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042175
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600910
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036051
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053317
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039542
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043671
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(5-chloro-2-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038228
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043654
ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124602279
ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046776
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126177955
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047523

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126035979) is ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cn(CC(=O)Nc4ccccc4)c4ccccc34)c2=O)=N1.
What is the InChIKey of ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BLEGDTAQEVWQPC-FSPONLMBSA-N. The full InChI is InChI=1S/C36H33ClN4O5S/c1-4-11-27-32(35(44)46-5-2)33(26-19-23(37)16-17-29(26)45-3)41-34(43)30(47-36(41)39-27)18-22-20-40(28-15-10-9-14-25(22)28)21-31(42)38-24-12-7-6-8-13-24/h6-10,12-20,33H,4-5,11,21H2,1-3H3,(H,38,42)/b30-18+/t33-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 669.20 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126035979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).